MMsINC Database Search


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MMsINC code: MMs02330184

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1C

InChI:

InChI=1/C13H15NO4/c1-9-3-2-4-12(9)18-13(15)10-5-7-11(8-6-10)14(16)17/h5-9,12H,2-4H2,1H3/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6783 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -3.71453	SlogP: 2.9402	Reactive groups: 0

Topological Properties
Globularity: 0.0885532	Sterimol/B1: 2.0482	Sterimol/B2: 2.3556	Sterimol/B3: 5.0119
Sterimol/B4: 5.13192	Sterimol/L: 15.0815

Surface and Volume Properties
Accessible surface: 473.632	Positive charged surface: 262.652	Negative charged surface: 210.979	Volume: 232.25
Hydrophobic surface: 344.709	Hydrophilic surface: 128.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.